Hi,
It would help if we had more information. To start, can you post your
entire cpptraj input and the version of cpptraj you are using? Thanks.
-Dan
On Thu, Jan 14, 2021 at 8:03 AM <dnlfr1994.gmail.com> wrote:
>
> Hi,
>
>
>
> I’ve been doing some clustering tests on several trajectory files, using the
> dbscan algorithm. As mentioned in the manual, I am running the kdist option
> to choose appropriate epsilon and k values. In order to speed up the process
> I have used the savepairdist and loadpairdist commands. However, I am
> getting the following error with some trajectories --> Error: Number of
> columns in file changes at line 100.
>
> I suspect the problem appears when loading the pairdist matrix file, since
> the number of times this error shows up matches with the number of times
> that my scripts loads the matrixfile.
>
> However, the final kdist plots (see figure below) seem to be OK.
>
>
>
> Does anyone know why this error is happening?
>
>
>
> By the way, the shape of the curves does not change much after kdist=4 (as
> explained in the user’s guide), but the height still varies remarkably even
> with kdist=10. I am not sure if the epsilon and k values of any of these
> tests can be used for the final clustering or more tests would be required.
>
>
>
> Any help is really appreciated.
>
>
>
> Daniel Fernández
>
>
>
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Received on Thu Jan 14 2021 - 08:00:03 PST
